(2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile

C98H82N4O2S6 — CID 174133860

IUPAC(2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1/C(=C/c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc3c(cc2-4)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-3sc3cc(/C=C4\C(=O)c5cc6ccsc6cc5\C4=C(\C#N)[N+]#[C-])sc23)C(=O)c2cc3ccsc3cc21
InChIInChI=1S/C98H82N4O2S6/c1-7-11-15-19-23-59-27-35-65(36-28-59)97(66-37-29-60(30-38-66)24-20-16-12-8-2)79-53-76-80(54-75(79)93-89(97)95-85(109-93)51-69(107-95)49-77-87(81(57-99)101-5)71-55-83-63(43-45-105-83)47-73(71)91(77)103)98(67-39-31-61(32-40-67)25-21-17-13-9-3,68-41-33-62(34-42-68)26-22-18-14-10-4)90-94(76)110-86-52-70(108-96(86)90)50-78-88(82(58-100)102-6)72-56-84-64(44-46-106-84)48-74(72)92(78)104/h27-56H,7-26H2,1-4H3/b77-49-,78-50-,87-81+,88-82?
InChIKeyRRUYWXQMJOLVMT-PNSAWOFHSA-N
MW1540.16 g/mol
LogP28.75
Rot. Bonds26

About (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile (PubChem CID 174133860) has the molecular formula C98H82N4O2S6 and a molecular weight of 1540.16 g/mol. Its IUPAC name is (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile
PubChem CID174133860
Molecular FormulaC98H82N4O2S6
Molecular Weight1540.16 g/mol
Exact Mass1538.48
IUPAC Name(2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1/C(=C/c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc3c(cc2-4)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-3sc3cc(/C=C4\C(=O)c5cc6ccsc6cc5\C4=C(\C#N)[N+]#[C-])sc23)C(=O)c2cc3ccsc3cc21
InChIInChI=1S/C98H82N4O2S6/c1-7-11-15-19-23-59-27-35-65(36-28-59)97(66-37-29-60(30-38-66)24-20-16-12-8-2)79-53-76-80(54-75(79)93-89(97)95-85(109-93)51-69(107-95)49-77-87(81(57-99)101-5)71-55-83-63(43-45-105-83)47-73(71)91(77)103)98(67-39-31-61(32-40-67)25-21-17-13-9-3,68-41-33-62(34-42-68)26-22-18-14-10-4)90-94(76)110-86-52-70(108-96(86)90)50-78-88(82(58-100)102-6)72-56-84-64(44-46-106-84)48-74(72)92(78)104/h27-56H,7-26H2,1-4H3/b77-49-,78-50-,87-81+,88-82?
InChIKeyRRUYWXQMJOLVMT-PNSAWOFHSA-N
XLogP28.75
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001540.16
LogP ≤ 528.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 162471550
2-[2-[[20-[(E)-[1-(dicyanomethylidene)-5,6-dimethyl-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-dimethyl-3-oxoinden-1-ylidene]propanedinitrile
CID 178183911
2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 159626345
(2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 174133857
2-[2-[[20-[[1-(dicyanomethylidene)-5-fluoro-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 170920807
2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene
CID 167611051
2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174078592
(2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 156630448
(2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 165373294
2-[(2Z)-2-[[5-[12-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8-(4-hexylphenyl)-8-(4-methylphenyl)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-5-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 134593702
2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 167588811
(2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
CID 160684874

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile (CID 174133860) is (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1/C(=C/c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc3c(cc2-4)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-3sc3cc(/C=C4\C(=O)c5cc6ccsc6cc5\C4=C(\C#N)[N+]#[C-])sc23)C(=O)c2cc3ccsc3cc21.
What is the InChIKey of (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile?
The InChIKey is RRUYWXQMJOLVMT-PNSAWOFHSA-N. The full InChI is InChI=1S/C98H82N4O2S6/c1-7-11-15-19-23-59-27-35-65(36-28-59)97(66-37-29-60(30-38-66)24-20-16-12-8-2)79-53-76-80(54-75(79)93-89(97)95-85(109-93)51-69(107-95)49-77-87(81(57-99)101-5)71-55-83-63(43-45-105-83)47-73(71)91(77)103)98(67-39-31-61(32-40-67)25-21-17-13-9-3,68-41-33-62(34-42-68)26-22-18-14-10-4)90-94(76)110-86-52-70(108-96(86)90)50-78-88(82(58-100)102-6)72-56-84-64(44-46-106-84)48-74(72)92(78)104/h27-56H,7-26H2,1-4H3/b77-49-,78-50-,87-81+,88-82?.
What are the key properties of (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1540.16 g/mol, XLogP of 28.75, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 174133860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).